dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

C18H36O6P2S2Zn — CID 173455450

IUPACdodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C18H30.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;2*1-4(2,3)5;/h11,13-14,16-17H,2-10,12,15H2,1H3;2*(H3,1,2,3,5);
InChIKeyBIZUWSGKLTYIBF-UHFFFAOYSA-N
MW539.95 g/mol
LogP4.52
Rot. Bonds11

About dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc

dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (PubChem CID 173455450) has the molecular formula C18H36O6P2S2Zn and a molecular weight of 539.95 g/mol. Its IUPAC name is dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.

Molecular Properties

Compound Namedodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
PubChem CID173455450
Molecular FormulaC18H36O6P2S2Zn
Molecular Weight539.95 g/mol
Exact Mass538.07
IUPAC Namedodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc
SMILESCCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn]
InChIInChI=1S/C18H30.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;2*1-4(2,3)5;/h11,13-14,16-17H,2-10,12,15H2,1H3;2*(H3,1,2,3,5);
InChIKeyBIZUWSGKLTYIBF-UHFFFAOYSA-N
XLogP4.52
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.95
LogP ≤ 54.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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nonylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane)
CID 87186209
hexylbenzene;hydrogen peroxide
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octylbenzene
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octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
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pentanonacontylbenzene
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dodecylbenzene;sulfane
CID 20560423
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The IUPAC name of dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc (CID 173455450) is dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc.
What is the SMILES notation for dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The canonical SMILES for dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is CCCCCCCCCCCCc1ccccc1.OP(O)(O)=S.OP(O)(O)=S.[Zn].
What is the InChIKey of dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
The InChIKey is BIZUWSGKLTYIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30.2H3O3PS.Zn/c1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18;2*1-4(2,3)5;/h11,13-14,16-17H,2-10,12,15H2,1H3;2*(H3,1,2,3,5);.
What are the key properties of dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc?
dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc has a molecular weight of 539.95 g/mol, XLogP of 4.52, 11 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dodecylbenzene;bis(trihydroxy(sulfanylidene)-λ5-phosphane);zinc is sourced from PubChem (CID 173455450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).